1,3-dihydroxynaphthalene

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:132-86-5

mdl number:mfcd00003965

einecs number:205-079-7

rtecs number:qj4725000

brn number:2044002

pubchem number:24897775

physical property data

none yet

toxicological data

mutagenicity data:

bacteria–salmonella typhimurium: 250umol/l

bacteria–salmonella typhimurium: 625nmol/plate

ecological data

none yet

molecular structure data

5. molecular property data:

1、 molar refractive index：47.85

2、 molar volume(m³/mol) ：120.4

3、 isotonic specific volume（90.2k）：341.1

4、 surface tension(3.0 dyne/cm):64.4

5、 polarizability0.5 10^-24 cm³):18.97

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 15

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 158

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

basic properties

pink to yellow leaf-like crystals. melting point 124-125℃, easily soluble in water, alcohol and ether.

storage method

none yet

synthesis method

brief description of production methods

decarboxylated from 1,3-dihydroxy-2-naphthoic acid

purpose

purpose

sugar and oil reagent for measuring glucuronic acid in urine.

t-font-family: arial; mso-font-kerning: 0pt”>(0.5 10 ^-24cm³):18.97

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 15

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 158

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

basic properties

pink to yellow leaf-like crystals. melting point 124-125℃, easily soluble in water, alcohol and ether.

storage method

none yet

synthesis method

brief description of production methods

decarboxylated from 1,3-dihydroxy-2-naphthoic acid

purpose

purpose

sugar and oil reagent for measuring glucuronic acid in urine.